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quantum_package/plugins/loc_cele/loc_exchange_int.irp.f

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2.6 KiB
Fortran
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forgotten files
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program loc_int
implicit none
integer :: i,j,k,l,iorb,jorb
double precision :: exchange_int(mo_tot_num)
integer :: iorder(mo_tot_num)
integer :: indices(mo_tot_num,2)
logical :: list_core_inact_check(mo_tot_num)
integer :: n_rot
indices = 0
list_core_inact_check = .True.
n_rot = 0
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
exchange_int = 0.d0
iorder = 0
print*,''
logical comparisons with .eqv.
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if(list_core_inact_check(iorb) .eqv. .False.)cycle
forgotten files
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do j = i+1, n_core_inact_orb
jorb = list_core_inact(j)
iorder(jorb) = jorb
Bugs to fix (#50) * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
forgotten files
2016-11-02 16:01:01 +01:00
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'
do i = 1, n_rot
iorb = indices(i,1)
jorb = indices(i,2)
print*,iorb,jorb
call mix_mo_jk(iorb,jorb)
enddo
indices = 0
list_core_inact_check = .True.
n_rot = 0
do i = 1, n_act_orb
iorb = list_act(i)
exchange_int = 0.d0
iorder = 0
print*,''
logical comparisons with .eqv.
2016-11-14 19:32:53 +01:00
if(list_core_inact_check(iorb) .eqv. .False.)cycle
forgotten files
2016-11-02 16:01:01 +01:00
do j = i+1, n_act_orb
jorb = list_act(j)
iorder(jorb) = jorb
Bugs to fix (#50) * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
forgotten files
2016-11-02 16:01:01 +01:00
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'
do i = 1, n_rot
iorb = indices(i,1)
jorb = indices(i,2)
print*,iorb,jorb
call mix_mo_jk(iorb,jorb)
enddo
indices = 0
list_core_inact_check = .True.
n_rot = 0
do i = 1, n_virt_orb
iorb = list_virt(i)
exchange_int = 0.d0
iorder = 0
print*,''
logical comparisons with .eqv.
2016-11-14 19:32:53 +01:00
if(list_core_inact_check(iorb) .eqv. .False.)cycle
forgotten files
2016-11-02 16:01:01 +01:00
do j = i+1, n_virt_orb
jorb = list_virt(j)
iorder(jorb) = jorb
Bugs to fix (#50) * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
if(list_core_inact_check(jorb) == .False.)then
exchange_int(jorb) = 0.d0
else
exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb)
endif
forgotten files
2016-11-02 16:01:01 +01:00
enddo
n_rot += 1
call dsort(exchange_int,iorder,mo_tot_num)
indices(n_rot,1) = iorb
indices(n_rot,2) = iorder(1)
list_core_inact_check(iorder(1)) = .False.
enddo
print*,'****************************'
print*,'-+++++++++++++++++++++++++'
do i = 1, n_rot
iorb = indices(i,1)
jorb = indices(i,2)
print*,iorb,jorb
call mix_mo_jk(iorb,jorb)
enddo
call save_mos
end
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